2-(2-methyloctan-2-yl)-2H-pyran

• ChemBase ID: 127093
• Molecular Formular: C14H24O
• Molecular Mass: 208.33976
• Monoisotopic Mass: 208.18271539
• SMILES: CC(C)(CCCCCC)C1C=CC=CO1
• Canonical SMILES: CCCCCCC(C1OC=CC=C1)(C)C
• InChI: InChI=1S/C14H24O/c1-4-5-6-8-11-14(2,3)13-10-7-9-12-15-13/h7,9-10,12-13H,4-6,8,11H2,1-3H3
• InChIKey: SVIHKRFJCWVRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyloctan-2-yl)-2H-pyran
• IUPAC Traditional name: dimethylheptylpyran
• Synonyms: Dimethylheptylpyran

Database IDs

• CAS Number: 32904-22-6
• PubChem SID: 162221416
• PubChem CID: 36276; 23620292
• Chemspider ID: 33359
• Wikipedia Title: Dimethylheptylpyran

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.685795
• LogD (pH = 7.4): 4.685795
• Log P: 4.685795
• Molar Refractivity: 67.0277 cm^3
• Polarizability: 26.03588 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Half Life: 20-39 hours
• Legal Status: Schedule I / Class B